BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 92-13-7

SMILES : O=C(OCC1Cc(n(cn2)C)c2)C1CC

CHEM : 2(3H)-Furanone, 3-ethyldihydro-4- (1-methyl-1H-imidazol-5-yl)methyl -

, (3S-cis)-

MOL FOR: C11 H16 N2 O2

MOL WT : 208.26

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 0.24

Log Kow (Exper. database match) = 0.12

Exper. Ref: SANGSTER (1993)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 385.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 125.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00203 (Modified Grain method)

MP (exp database): 34 deg C

BP (exp database): 260 @ 5 mm Hg deg C

Subcooled liquid VP: 1.83E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00244 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.133e+004

log Kow used: 0.12 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 759.33 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Imidazoles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.88E-007 atm-m3/mole (2.92E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.329E-010 atm-m3/mole (1.347E-005 Pa-m3/mole)

VP: 1.52E-005 mm Hg (source: MPBPVP)

WS: 3.13E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.12 (exp database)

Log Kaw used: -4.929 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.049

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8772

Biowin2 (Non-Linear Model) : 0.9911

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8043 (weeks )

Biowin4 (Primary Survey Model) : 3.7077 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4919

Biowin6 (MITI Non-Linear Model): 0.3825

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5210

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00244 Pa (1.83E-005 mm Hg)

Log Koa (Koawin est ): 5.049

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00123

Octanol/air (Koa) model: 2.75E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0425

Mackay model : 0.0896

Octanol/air (Koa) model: 2.2E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.1246 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.335 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.066 (Junge-Pankow, Mackay avg)

2.2E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 295.1 L/kg (MCI method)

Log Koc: 2.470 (MCI method)

Koc : 21.1 L/kg (Kow method)

Log Koc: 1.324 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7846 days (HL = 0.01642 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9485)

Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9485)

log Kow used: 0.12 (expkow database)

Volatilization from Water:

Henry LC: 2.88E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2935 hours (122.3 days)

Half-Life from Model Lake : 3.214E+004 hours (1339 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.259 2.67 1000

Water 25.5 360 1000

Soil 73.9 720 1000

Sediment 0.328 3.24e+003 0

Persistence Time: 464 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy